[1-(3,4-dimethoxyphenyl)cyclopropyl]methanamine

• ChemBase ID: 76973
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: NCC1(c2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: NCC1(CC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H17NO2/c1-14-10-4-3-9(7-11(10)15-2)12(8-13)5-6-12/h3-4,7H,5-6,8,13H2,1-2H3
• InChIKey: HOXPTBMBXRLTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethoxyphenyl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(3,4-dimethoxyphenyl)cyclopropyl]methanamine
• Synonyms: [1-(3,4-Dimethoxyphenyl)cyclopropyl]methylamine

Database IDs

• MDL Number: MFCD09261720
• PubChem SID: 162041872
• PubChem CID: 16641701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.634985
• LogD (pH = 7.4): -0.68528694
• Log P: 1.3515807
• Molar Refractivity: 59.2803 cm^3
• Polarizability: 23.44696 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant